@COMMENT
LIGANDBOX_ID = HTS2204-05641886-02
SOURCE = Namiki2204
SOURCE_ID = NS-022617441-0000
MOLECULAR_FORMULA = C20H23N4O2Cl
MOLECULAR_WEIGHT = 386.883
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 0
NUM_OF_ACCEPTOR = 3
NUM_OF_CHIRAL_ATOMS = 0
TPSA = 58.4400
HOMO = -9.3816
LUMO = -0.2905
mLOGS = -3.716
mLOGD = 2.986
mLOGPA = -4.305
@MOLECULE
HTS2204-05641886-02
50 53 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 -0.2204 -0.0276 -0.7266 C.ar 1 LGD -0.1422
2 C2 1.6424 1.2430 -0.7112 C.ar 1 LGD 0.2651
3 C3 1.1357 -0.0892 -0.7264 C.ar 1 LGD -0.2362
4 N1 0.6250 2.0984 -0.6958 N.ar 1 LGD -0.4224
5 N2 -0.5134 1.3262 -0.6692 N.ar 1 LGD 0.0831
6 C4 -1.1753 -1.1631 -0.6876 C.2 1 LGD 0.7634
7 N3 -2.4916 -0.8492 -1.0354 N.am 1 LGD -0.5127
8 C5 3.0684 1.6963 -0.7584 C.2 1 LGD 0.6128
9 N4 4.0654 0.7484 -0.4741 N.am 1 LGD -0.5135
10 C6 -3.6113 -1.7539 -0.7082 C.3 1 LGD 0.1474
11 O1 -0.8278 -2.2883 -0.3713 O.2 1 LGD -0.5980
12 O2 3.3564 2.8479 -1.0438 O.2 1 LGD -0.5594
13 C7 -1.8203 1.9339 -0.3650 C.3 1 LGD 0.0632
14 C8 -2.7915 0.2157 -2.0194 C.3 1 LGD 0.1086
15 C9 -4.4026 -1.2461 0.4854 C.ar 1 LGD -0.1065
16 C10 -2.9345 1.6142 -1.3856 C.3 1 LGD -0.1095
17 C11 -5.8426 -0.2738 2.6967 C.ar 1 LGD 0.0319
18 Cl1 -6.7396 0.3321 4.0733 Cl 1 LGD -0.1112
19 C12 -5.6431 -0.6100 0.2972 C.ar 1 LGD -0.1098
20 C13 -3.8849 -1.3899 1.7859 C.ar 1 LGD -0.1098
21 C14 -4.6038 -0.9053 2.8904 C.ar 1 LGD -0.1228
22 C15 -6.3628 -0.1254 1.4011 C.ar 1 LGD -0.1228
23 C16 3.8746 -0.3912 0.4650 C.3 1 LGD 0.1128
24 C17 5.4731 1.0422 -0.8479 C.3 1 LGD 0.1128
25 C18 6.3987 -0.1961 -0.7547 C.3 1 LGD -0.0906
26 C19 5.0740 -0.5901 1.4206 C.3 1 LGD -0.0906
27 C20 6.3997 -0.8299 0.6584 C.3 1 LGD -0.0769
28 H1 1.7070 -1.0055 -0.7869 H 1 LGD 0.1758
29 H2 -4.2720 -1.8545 -1.5785 H 1 LGD 0.0653
30 H3 -3.2286 -2.7570 -0.4822 H 1 LGD 0.0653
31 H4 -2.1344 1.5593 0.6176 H 1 LGD 0.0730
32 H5 -1.7068 3.0223 -0.2795 H 1 LGD 0.0730
33 H6 -1.9851 0.2402 -2.7640 H 1 LGD 0.0556
34 H7 -3.7153 -0.0240 -2.5609 H 1 LGD 0.0556
35 H8 -3.9095 1.7001 -0.8894 H 1 LGD 0.0609
36 H9 -2.9200 2.3632 -2.1874 H 1 LGD 0.0609
37 H10 -6.0474 -0.4879 -0.7038 H 1 LGD 0.1422
38 H11 -2.9241 -1.8742 1.9392 H 1 LGD 0.1422
39 H12 -4.2001 -1.0185 3.8926 H 1 LGD 0.1481
40 H13 -7.3204 0.3649 1.2511 H 1 LGD 0.1481
41 H14 2.9823 -0.2182 1.0791 H 1 LGD 0.0475
42 H15 3.7334 -1.3111 -0.1158 H 1 LGD 0.0475
43 H16 5.4947 1.4236 -1.8768 H 1 LGD 0.0475
44 H17 5.8557 1.8305 -0.1869 H 1 LGD 0.0475
45 H18 6.0574 -0.9436 -1.4828 H 1 LGD 0.0490
46 H19 7.4220 0.0776 -1.0409 H 1 LGD 0.0490
47 H20 5.1748 0.3039 2.0498 H 1 LGD 0.0490
48 H21 4.8763 -1.4314 2.0970 H 1 LGD 0.0490
49 H22 6.5820 -1.9084 0.5660 H 1 LGD 0.0409
50 H23 7.2300 -0.4202 1.2477 H 1 LGD 0.0409
@BOND
1 2 3 1
2 1 3 2
3 4 5 1
4 1 5 1
5 1 6 1
6 6 7 am
7 2 8 1
8 8 9 am
9 7 10 1
10 6 11 2
11 8 12 2
12 5 13 1
13 7 14 1
14 10 15 1
15 13 16 1
16 17 21 ar
17 17 18 1
18 15 19 ar
19 15 20 ar
20 20 21 ar
21 19 22 ar
22 9 23 1
23 9 24 1
24 24 25 1
25 23 26 1
26 25 27 1
27 2 4 2
28 14 16 1
29 17 22 ar
30 26 27 1
31 3 28 1
32 10 29 1
33 10 30 1
34 13 31 1
35 13 32 1
36 14 33 1
37 14 34 1
38 16 35 1
39 16 36 1
40 19 37 1
41 20 38 1
42 21 39 1
43 22 40 1
44 23 41 1
45 23 42 1
46 24 43 1
47 24 44 1
48 25 45 1
49 25 46 1
50 26 47 1
51 26 48 1
52 27 49 1
53 27 50 1